N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

C22H21ClF4N6O2 — CID 45109907

IUPACN-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)
InChIKeyOKBSVQKIBXEOCI-UHFFFAOYSA-N
MW512.90 g/mol
LogP3.99
Rot. Bonds5

About N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide

N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (PubChem CID 45109907) has the molecular formula C22H21ClF4N6O2 and a molecular weight of 512.90 g/mol. Its IUPAC name is N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
PubChem CID45109907
Molecular FormulaC22H21ClF4N6O2
Molecular Weight512.90 g/mol
Exact Mass512.14
IUPAC NameN-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34)
InChIKeyOKBSVQKIBXEOCI-UHFFFAOYSA-N
XLogP3.99
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.90
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide (CID 45109907) is N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is CC(NC(=O)C1(O)CCC(F)(F)CC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.
What is the InChIKey of N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
The InChIKey is OKBSVQKIBXEOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O2/c1-11(29-20(34)21(35)3-5-22(26,27)6-4-21)18-16(25)7-12(10-28-18)14-8-13(23)9-15(24)17(14)19-30-32-33(2)31-19/h7-11,35H,3-6H2,1-2H3,(H,29,34).
What are the key properties of N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide?
N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide has a molecular weight of 512.90 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 45109907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).